EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40872900

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40872900


InChI Key	KGUHWHHMNQPSRV-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)N(OCC(C)(C)O)C(C)(C)C1
InChI	InChI=1S/C31H61NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(33)36-27-24-29(2,3)32(30(4,5)25-27)35-26-31(6,7)34/h27,34H,8-26H2,1-7H3

InChI Key

KGUHWHHMNQPSRV-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)N(OCC(C)(C)O)C(C)(C)C1

InChI

InChI=1S/C31H61NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(33)36-27-24-29(2,3)32(30(4,5)25-27)35-26-31(6,7)34/h27,34H,8-26H2,1-7H3

Property Name	Value
Molecular Formula	C31H61N1O4
Molecular Weight	511.46
AlogP	8.52
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	59.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C31H61N1O4

Molecular Weight

511.46

AlogP

8.52

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

59.0

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	56451-84-4
NORMAN SUSDAT
PubChem	21885088

Resources

Reference

CAS NUMBER

56451-84-4

NORMAN SUSDAT

PubChem

21885088

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SORBITAN STEARIC ACID ESTER

Structure

Physicochemical Descriptors

Cross References